Molecular Dynamics For Amorphous Materials

Author : Carlo Massobrio
Publisher : IOP ebooks
Page : 0 pages
File Size : 40,6 Mb
Release : 2023-01-31
Category : Electronic
ISBN : 0750324341

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Molecular Dynamics for Amorphous Materials by Carlo Massobrio Pdf

This reference text demonstrates how molecular dynamics can be used in practice to achieve a precise understanding of structural properties for systems devoid of any order beyond the first interatomic distances. The reader will learn the basic principles underlying molecular dynamics with a special emphasis on first-principles methodology. A roadmap of correct and efficient use is also provided using clear examples. The book concludes with a set of results that exemplify the level of accuracy and information inherent in (first-principles) molecular dynamics methodology when applied to amorphous and glassy materials. While the majority of systems studied are disordered chalcogenides, the ideas, concepts and methodologies involved are easily applicable to any system, providing a universal manual well-adapted to a wide range of practitioners, from graduate students to experienced researchers. Key Features: Describes the structure of amorphous materials using molecular dynamics through research conducted by a single author over an extended period of time Demonstrates how molecular dynamics can be used in practice to achieve a precise understanding of structural properties for systems devoid of any order beyond the first interatomic distances Provides a roadmap of correct and efficient use using clear examples Includes a set of results that exemplify the level of accuracy and information inherent in (first-principles) molecular dynamics methodology when applied to amorphous and glassy materials Covers ideas, concepts and methodologies that are easily applicable to any system Provides a universal manual well-adapted to a wide range of practitioners, from graduate students to experienced researchers

Author : MASSOBRIO
Publisher : Unknown
Page : 128 pages
File Size : 53,8 Mb
Release : 2022-02-28
Category : Electronic
ISBN : 0750324376

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Molecular Dynamics Amorphous Materials by MASSOBRIO Pdf

Author : José Joaquim Costa Cruz Pinto
Publisher : Springer Nature
Page : 323 pages
File Size : 51,7 Mb
Release : 2024-07-01
Category : Electronic
ISBN : 9783031565175

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Analytical Molecular Dynamics of Amorphous Condensed Matter by José Joaquim Costa Cruz Pinto Pdf

Author : Richard Catlow
Publisher : Springer Science & Business Media
Page : 511 pages
File Size : 51,8 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401119429

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Defects and Disorder in Crystalline and Amorphous Solids by Richard Catlow Pdf

The study of defects and disorder in solids remains a central topic in solid state science. Developments in the field continue to be promoted by new experimental and theoretical techniques, while further impetus for the study of disorder in solids is provided by the growing range of applications of solid state materials in which disorder at the atomic level plays a crucial rOle. In this book we attempt to present a survey of fundamental and applied aspects of the field. We consider the basic aspects of defective crystalline and amorphous solids. We discuss recent studies of structural, electronic, transport, thermodynamic and spectroscopic properties of such materials. Experimental and theoretical methodologies are reviewed, and detailed consideration is given to materials such as fast ion conductors and amorphous semiconductors that are of importance in an applied context. Any survey of this large field is necessarily selective. We have chosen to emphasise insulating (especially oxidic) and semi-conducting materials. But many of the approaches and techniques we describe apply generally across the entire field of solid state science. This volume is based on a NATO ASI held at the Residencia Santa Teresa de Jesus, Madrid in September 1991. The Editor is grateful to the NATO Scientific Affairs Division for their sponsorship of this School. Thanks are also due to all who participated in and lectured at the school, but especially to the organising committee of A. V. Chadwick, G. N. Greaves, M. Grigorkiewicz, J. H. Harding and S. Kalbitzer. C. R. A.

Author : Carlo Massobrio,Jincheng Du,Marco Bernasconi,Philip S. Salmon
Publisher : Springer
Page : 529 pages
File Size : 51,5 Mb
Release : 2015-04-22
Category : Technology & Engineering
ISBN : 9783319156750

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Molecular Dynamics Simulations of Disordered Materials by Carlo Massobrio,Jincheng Du,Marco Bernasconi,Philip S. Salmon Pdf

This book is a unique reference work in the area of atomic-scale simulation of glasses. For the first time, a highly selected panel of about 20 researchers provides, in a single book, their views, methodologies and applications on the use of molecular dynamics as a tool to describe glassy materials. The book covers a wide range of systems covering "traditional" network glasses, such as chalcogenides and oxides, as well as glasses for applications in the area of phase change materials. The novelty of this work is the interplay between molecular dynamics methods (both at the classical and first-principles level) and the structure of materials for which, quite often, direct experimental structural information is rather scarce or absent. The book features specific examples of how quite subtle features of the structure of glasses can be unraveled by relying on the predictive power of molecular dynamics, used in connection with a realistic description of forces.

Author : Jose Joaquim Cruz Pinto,José Reinas dos Santos André
Publisher : Springer
Page : 0 pages
File Size : 53,7 Mb
Release : 2024-05-25
Category : Science
ISBN : 3031565169

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Analytical Molecular Dynamics of Amorphous Condensed Matter by Jose Joaquim Cruz Pinto,José Reinas dos Santos André Pdf

The book provides a detailed quantitative study and characterization of the physics of the thermal and viscoelastic behavior of mainly amorphous materials, and addresses a readership of both undergraduate (Part I and the two first chapters of Part II) and graduate students and junior researchers (Parts II and III). Though the discussion and examples concentrate on polymer materials, Part II illustrates the potential universality of the proposed most recent treatment – a Cooperative Theory of Materials Dynamics (CTMD) – and its ability to portray the 11 major physical characteristics of the materials' behavior by an alternative view of the thermal equilibrium and non-equilibrium dynamics at the "micro-scale", the still challenging problem of the glass transition and glass transition temperature, how partial crosslinking or crystallization limits the response, the expected impact of molecular packing, and of a few other open challenges. Part III discusses three specific domains where new applications and extensions of CTMD might be explored, while three Appendixes collect a few quantitative details and extensions of the treatment.

Author : Snehanshu Pal,Bankim Chandra Ray
Publisher : CRC Press
Page : 305 pages
File Size : 40,7 Mb
Release : 2020-05-15
Category : Mathematics
ISBN : 9780429670961

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Molecular Dynamics Simulation of Nanostructured Materials by Snehanshu Pal,Bankim Chandra Ray Pdf

Molecular dynamics simulation is a significant technique to gain insight into the mechanical behavior of nanostructured (NS) materials and associated underlying deformation mechanisms at the atomic scale. The purpose of this book is to detect and correlate critically current achievements and properly assess the state of the art in the mechanical behavior study of NS material in the perspective of the atomic scale simulation of the deformation process. More precisely, the book aims to provide representative examples of mechanical behavior studies carried out using molecular dynamics simulations, which provide contributory research findings toward progress in the field of NS material technology.

Author : Binder Kurt,Kob Walter
Publisher : World Scientific Publishing Company
Page : 564 pages
File Size : 40,7 Mb
Release : 2011-01-31
Category : Science
ISBN : 9789813107533

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Glassy Materials And Disordered Solids: An Introduction To Their Statistical Mechanics (Revised Edition) by Binder Kurt,Kob Walter Pdf

This book gives a pedagogical introduction to the physics of amorphous solids and related disordered condensed matter systems. Important concepts from statistical mechanics such as percolation, random walks, fractals and spin glasses are explained. Using these concepts, the common aspects of these systems are emphasized, and the current understanding of the glass transition and the structure of glasses are concisely reviewed. This second edition includes new material on emerging topics in the field of disordered systems such as gels, driven systems, dynamical heterogeneities, growing length scales etc. as well as an update of the literature in this rapidly developing field.

Author : M.F. Thorpe,M.I. Mitkova
Publisher : Springer Science & Business Media
Page : 544 pages
File Size : 55,6 Mb
Release : 1997-01-31
Category : Science
ISBN : 0792344049

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Amorphous Insulators and Semiconductors by M.F. Thorpe,M.I. Mitkova Pdf

The aim of this NATO ASI has been to present an up-to-date overview of current areas of interest in amorphous materials. In order to limit the material to a manageable amount, the meeting was concerned exclusively with insulating and semiconducting materials. The lectures and seminars fill the gap between graduate courses and research seminars. The lecturers and seminar speakers were chosen as experts in their respective areas and the lectures and seminars that were given are presented in this volume. During the first week of the meeting. an emphasis was placed on introductory lectures, mainly associated with questions relating to the glass-formation and the structure of glasses. The second week focused more on research seminars. Each day of the meeting. about four posters were presented during the coffee breaks, and these formed an important focus for discussions. The posters are not reproduced in this volume as the editors wanted to have only larger contributions to make this volume more coherent. This volume is organized into four sections, starting with general considerations of the glass forming ability and techniques for the preparation of different kinds of glasses.

Author : Snehanshu Pal,K. Vijay Reddy
Publisher : CRC Press
Page : 168 pages
File Size : 41,9 Mb
Release : 2024-03-27
Category : Technology & Engineering
ISBN : 9781003859369

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Molecular Dynamics for Materials Modeling by Snehanshu Pal,K. Vijay Reddy Pdf

The book focuses on the correlation of mechanical behavior with structural evaluation and the underlying mechanisms through molecular dynamics (MD) techniques using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) platform. It provides representative examples of deformation behavior studies carried out using MD simulations through the LAMMPS platform, which provide contributory research findings toward the field of material technology. It also gives a general idea about the architecture of the coding used in LAMMPS and basic information about the syntax. Features: Provides a fundamental understanding of molecular dynamics simulation through LAMMPS Includes training on how to write LAMMPS input file scripts Discusses basics of molecular dynamics and fundamentals of nanoscale deformation behavior Explores molecular statics and Monte Carlo simulation technique Reviews key syntax implemented during simulation runs in LAMMPS, along with their functions This book is focused on researchers and graduate students in materials science, metallurgy, and mechanical engineering.

Author : Sumit Sharma
Publisher : CRC Press
Page : 167 pages
File Size : 49,5 Mb
Release : 2019-09-23
Category : Technology & Engineering
ISBN : 9780429666810

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Metallic Glass-Based Nanocomposites by Sumit Sharma Pdf

Metallic Glass-Based Nanocomposites: Molecular Dynamics Study of Properties provides readers with an overview of the most commonly used tools for MD simulation of metallic glass composites and provides all the basic steps necessary for simulating any material on Materials Studio. After reading this book, readers will be able to model their own problems on this tool for predicting the properties of metallic glass composites. This book provides an introduction to metallic glasses with definitions and classifications, provides detailed explanations of various types of composites, reinforcements and matrices, and explores the basic mechanisms of reinforcement-MG interaction during mechanical loading. It explains various models for calculating the thermal conductivity of metallic glass composites and provides examples of molecular dynamics simulations. Aimed at students and researchers, this book caters to the needs of those working in the field of molecular dynamics (MD) simulation of metallic glass composites.

Author : Kun Zhou,Bo Liu
Publisher : Academic Press
Page : 375 pages
File Size : 45,5 Mb
Release : 2022-02-10
Category : Technology & Engineering
ISBN : 9780128166161

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Molecular Dynamics Simulation by Kun Zhou,Bo Liu Pdf

Molecular Dynamic Simulation: Fundamentals and Applications explains the basic principles of MD simulation and explores its recent developments and roles in advanced modeling approaches. The implementation of MD simulation and its application to various aspects of materials science and engineering including mechanical, thermal, mass transportation, and physical/chemical reaction problems are illustrated. Innovative modeling techniques that apply MD to explore the mechanics of typical nanomaterials and nanostructures and to characterize crystalline, amorphous, and liquid systems are also presented. The rich research experience of the authors in MD simulation will ensure that the readers are provided with both an in-depth understanding of MD simulation and clear technical guidance. Provides a comprehensive overview of the underlying theories of molecular dynamics (MD) simulation Presents application-based examples pertaining to a broad range of mechanical, thermal, and mass transport problems Explores innovative modeling techniques for simulating typical nanomaterials and nanostructures and for characterizing crystalline, amorphous, and liquid systems

Author : Kejian Ding
Publisher : Unknown
Page : 298 pages
File Size : 46,8 Mb
Release : 1986
Category : Electronic
ISBN : STANFORD:36105032362662

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Structures and Electronic Properties of Amorphous Molybdenum-germanium Alloys from Molecular Dynamics Simulations and the Tight-binding Approximation by Kejian Ding Pdf

Author : George Floudas,Marian Paluch,Andrzej Grzybowski,Kai Ngai
Publisher : Springer Science & Business Media
Page : 183 pages
File Size : 50,6 Mb
Release : 2010-11-25
Category : Technology & Engineering
ISBN : 9783642049026

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Molecular Dynamics of Glass-Forming Systems by George Floudas,Marian Paluch,Andrzej Grzybowski,Kai Ngai Pdf

Pressure is one of the essential thermodynamic variables that, due to some former experimental difficulties, was long known as the “forgotten variable.” But this has changed over the last decade. This book includes the most essential first experiments from the 1960's and reviews the progress made in understanding glass formation with the application of pressure in the last ten years. The systems include amorphous polymers and glass-forming liquids, polypeptides and polymer blends. The thermodynamics of these systems, the relation of the structural relaxation to the chemical specificity, and their present and future potential applications are discussed in detail. The book provides (a) an overview of systems exhibiting glassy behavior in relation to their molecular structure and provides readers with the current state of knowledge on the liquid-to-glass transformation, (b) emphasizes the relation between thermodynamic state and dynamic response and (c) shows that the information on the pressure effects on dynamics can be employed in the design of materials for particular applications. It is meant to serve as an advanced introductory book for scientists and graduate students working or planning to work with dynamics. Several scientific papers dealing with the effects of pressure on dynamics have appeared in leading journals in the fields of physics in the last ten years. The book provides researchers and students new to the field with an overview of the knowledge that has been gained in a coherent and comprehensive way.

Author : Kurt Binder,Walter Kob
Publisher : World Scientific Publishing Company
Page : 452 pages
File Size : 51,8 Mb
Release : 2005-10-07
Category : Technology & Engineering
ISBN : 9789813106611

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Glassy Materials and Disordered Solids by Kurt Binder,Walter Kob Pdf

The physics of glassy materials and disordered solids presents students with an area of study much more challenging than the physics of crystalline solids. Written by two recognized experts in the field, this highly readable book tackles the subject with the student firmly in mind, beginning with a pedagogical introduction to important concepts such as percolation, fractals, spin glasses, and glasses. Making use of these concepts, the authors show that such systems share many common aspects that can be described within the framework of statistical mechanics. The book is also an essential standard text for researchers on amorphous materials, equally accessible for theorists and experimentalists.